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{
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"results": [
{
"id": "mp-31691",
"created_at": "2022-09-04T14:44:20.924327Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n7.952271 -0.137762 -0.151563\n3.434426 7.173724 0.151563\n-0.113777 0.184131 10.487687\nLi Cr P O\n4 4 8 28\ndirect\n0.278111 0.278544 0.000684 Li\n0.721889 0.721457 0.999317 Li\n0.721457 0.721888 0.500684 Li\n0.278544 0.278112 0.499317 Li\n0.673144 0.326393 0.093042 Cr\n0.673607 0.326856 0.593042 Cr\n0.326393 0.673145 0.406957 Cr\n0.326855 0.673608 0.906957 Cr\n0.672794 0.109877 0.857947 P\n0.327206 0.890124 0.142053 P\n0.681654 0.106876 0.358908 P\n0.893123 0.318346 0.858908 P\n0.109876 0.672795 0.642053 P\n0.106876 0.681654 0.141092 P\n0.318346 0.893124 0.641092 P\n0.890124 0.327206 0.357947 P\n0.246616 0.549263 0.541014 O\n0.712759 0.911838 0.381595 O\n0.916648 0.697139 0.620660 O\n0.911838 0.712759 0.118405 O\n0.088162 0.287241 0.881595 O\n0.083353 0.302860 0.379339 O\n0.287241 0.088163 0.618405 O\n0.302861 0.083352 0.120661 O\n0.197884 0.602323 0.777111 O\n0.192231 0.610261 0.276765 O\n0.241510 0.554168 0.040746 O\n0.389739 0.807770 0.776765 O\n0.122003 0.873065 0.618713 O\n0.126936 0.877997 0.118713 O\n0.549262 0.246616 0.958986 O\n0.802116 0.397676 0.222889 O\n0.602324 0.197884 0.722889 O\n0.610261 0.192231 0.223235 O\n0.697139 0.916648 0.879339 O\n0.397676 0.802115 0.277111 O\n0.445832 0.758490 0.540747 O\n0.450738 0.753384 0.041014 O\n0.873066 0.122002 0.881287 O\n0.877998 0.126936 0.381287 O\n0.753385 0.450738 0.458986 O\n0.758490 0.445832 0.959254 O\n0.807769 0.389739 0.723234 O\n0.554169 0.241510 0.459254 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"P",
"O"
],
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"density": 2.565994394121067,
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"volume": 602.8182178173954,
"volume_molar": 8.25058218270158,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.79789105,
"energy_per_atom": -7.654497523863636,
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"updated_at": "2021-11-28T01:36:33.038000Z",
"spacegroup": 15
},
{
"id": "mp-693432",
"created_at": "2022-09-04T14:44:20.959276Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.216979 0.000000 0.000000\n0.000000 11.196859 0.000000\n0.000000 8.868533 11.855580\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.134513 0.582438 0.432304 Ti\n0.134513 0.417562 0.067696 Ti\n0.865487 0.582438 0.932304 Ti\n0.865487 0.417562 0.567696 Ti\n0.150520 0.963011 0.949857 H\n0.150520 0.036989 0.550143 H\n0.849480 0.963011 0.449857 H\n0.849480 0.036989 0.050143 H\n0.077248 0.000000 0.250000 C\n0.922752 0.000000 0.750000 C\n0.664093 0.000935 0.368402 Se\n0.664093 0.999065 0.131598 Se\n0.638639 0.197445 0.152279 Se\n0.638639 0.802555 0.347721 Se\n0.361361 0.197445 0.652279 Se\n0.361361 0.802555 0.847721 Se\n0.335907 0.000935 0.868402 Se\n0.335907 0.999065 0.631598 Se\n0.594061 0.623172 0.281077 Cl\n0.594061 0.376828 0.218923 Cl\n0.693459 0.651740 0.949562 Cl\n0.693459 0.348260 0.550438 Cl\n0.635076 0.028974 0.804948 Cl\n0.635076 0.971026 0.695052 Cl\n0.367645 0.834410 0.077097 Cl\n0.367645 0.165590 0.422903 Cl\n0.804770 0.575360 0.599540 Cl\n0.804770 0.424640 0.900460 Cl\n0.745481 0.282127 0.351768 Cl\n0.745481 0.717873 0.148232 Cl\n0.925612 0.420376 0.118136 Cl\n0.925612 0.579624 0.381864 Cl\n0.901499 0.180170 0.477396 Cl\n0.901499 0.819830 0.022604 Cl\n0.098501 0.180170 0.977396 Cl\n0.098501 0.819830 0.522604 Cl\n0.074388 0.420376 0.618136 Cl\n0.074388 0.579624 0.881864 Cl\n0.254519 0.282127 0.851768 Cl\n0.254519 0.717873 0.648232 Cl\n0.195230 0.575360 0.099540 Cl\n0.195230 0.424640 0.400460 Cl\n0.632355 0.834410 0.577097 Cl\n0.632355 0.165590 0.922903 Cl\n0.364924 0.028974 0.304948 Cl\n0.364924 0.971026 0.195052 Cl\n0.306541 0.651740 0.449562 Cl\n0.306541 0.348260 0.050438 Cl\n0.405939 0.623172 0.781077 Cl\n0.405939 0.376828 0.718923 Cl\n0.076558 0.125058 0.217979 O\n0.076558 0.874942 0.282021 O\n0.173746 0.983031 0.877400 O\n0.173746 0.016969 0.622600 O\n0.854945 0.500000 0.750000 O\n0.145055 0.500000 0.250000 O\n0.826254 0.983031 0.377400 O\n0.826254 0.016969 0.122600 O\n0.923442 0.125058 0.717979 O\n0.923442 0.874942 0.782021 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"H",
"C",
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"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.392882579204777,
"density_atomic": 0.04029547957620211,
"volume": 1489.0007671092487,
"volume_molar": 14.944953685466457,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -258.56633632,
"energy_per_atom": -4.309438938666667,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:38.179000Z",
"spacegroup": 13
},
{
"id": "mp-1246073",
"created_at": "2022-09-04T14:44:20.882813Z",
"structure_string": "Sr8 Sn2 N8\n1.0\n6.472252 0.024454 -0.010340\n2.435370 6.063148 -0.005178\n1.774313 2.611553 9.107219\nSr Sn N\n8 2 8\ndirect\n0.770606 0.577185 0.176119 Sr\n0.229394 0.422815 0.823881 Sr\n0.741553 0.230162 0.981252 Sr\n0.258447 0.769838 0.018748 Sr\n0.729030 0.488422 0.569485 Sr\n0.270970 0.511578 0.430515 Sr\n0.232153 0.956684 0.606162 Sr\n0.767847 0.043316 0.393838 Sr\n0.715064 0.848262 0.756747 Sn\n0.284936 0.151738 0.243253 Sn\n0.979689 0.700150 0.608450 N\n0.020311 0.299850 0.391550 N\n0.892294 0.832664 0.926196 N\n0.107706 0.167336 0.073804 N\n0.513665 0.629885 0.805696 N\n0.486335 0.370115 0.194304 N\n0.493531 0.820756 0.367118 N\n0.506469 0.179244 0.632882 N\n",
"nsites": 18,
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"elements": [
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"Sn",
"N"
],
"chemical_system": "N-Sn-Sr",
"density": 4.886257718646857,
"density_atomic": 0.05042328920808908,
"volume": 356.9779021300415,
"volume_molar": 11.943173193536744,
"formula_full": "Sr8 Sn2 N8",
"formula_reduced": "Sr4SnN4",
"formula_anonymous": "AB4C4",
"energy": -100.55979489,
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},
{
"id": "mp-1216829",
"created_at": "2022-09-04T14:44:20.883970Z",
"structure_string": "V12 Ga1 Ge2 S24\n1.0\n-3.435984 4.852813 10.297061\n3.435984 -4.852813 10.297061\n3.435984 4.852813 -10.297061\nV Ga Ge S\n12 1 2 24\ndirect\n0.729634 0.125094 0.187798 V\n0.394947 0.792527 0.187473 V\n0.062704 0.458164 0.187798 V\n0.867703 0.264066 0.603637 V\n0.535604 0.930709 0.604895 V\n0.200896 0.596658 0.604238 V\n0.007580 0.403342 0.604238 V\n0.674187 0.069291 0.604895 V\n0.339571 0.735934 0.603637 V\n0.729634 0.541836 0.604540 V\n0.394947 0.207473 0.602420 V\n0.062704 0.874906 0.604540 V\n0.000443 0.000000 0.000443 Ga\n0.666431 0.666624 0.999807 Ge\n0.333184 0.333376 0.999807 Ge\n0.469533 0.605556 0.408663 S\n0.137609 0.274495 0.412104 S\n0.803107 0.939130 0.408663 S\n0.621006 0.757480 0.863525 S\n0.288378 0.424117 0.864261 S\n0.953962 0.091744 0.862217 S\n0.770473 0.908256 0.862217 S\n0.440143 0.575883 0.864261 S\n0.106045 0.242520 0.863525 S\n0.469533 0.060870 0.863977 S\n0.137609 0.725505 0.863114 S\n0.803107 0.394444 0.863977 S\n0.628356 0.258830 0.887186 S\n0.295480 0.924791 0.887321 S\n0.962530 0.591841 0.887321 S\n0.457877 0.086363 0.371514 S\n0.123435 0.752703 0.370732 S\n0.790605 0.419554 0.371050 S\n0.285152 0.913637 0.371514 S\n0.951496 0.580446 0.371050 S\n0.618029 0.247297 0.370732 S\n0.628356 0.741170 0.369526 S\n0.295480 0.408159 0.370689 S\n0.962530 0.075209 0.370689 S\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"Ga",
"Ge",
"S"
],
"chemical_system": "Ga-Ge-S-V",
"density": 3.8585683074634214,
"density_atomic": 0.056786701223875,
"volume": 686.7805165552232,
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"formula_full": "V12 Ga1 Ge2 S24",
"formula_reduced": "V12Ga(GeS12)2",
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"energy": -266.28232293,
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"spacegroup": 44
},
{
"id": "mp-1226123",
"created_at": "2022-09-04T14:44:20.894269Z",
"structure_string": "Er4 Th4 Fe56 B4\n1.0\n8.749072 0.000000 0.000000\n0.000000 8.749072 0.000000\n0.000000 0.000000 11.995832\nEr Th Fe B\n4 4 56 4\ndirect\n0.646370 0.646370 0.500000 Er\n0.353630 0.353630 0.500000 Er\n0.853630 0.146370 0.000000 Er\n0.146370 0.853630 0.000000 Er\n0.233730 0.766270 0.500000 Th\n0.766270 0.233730 0.500000 Th\n0.266270 0.266270 0.000000 Th\n0.733730 0.733730 0.000000 Th\n0.932129 0.724963 0.372411 Fe\n0.067871 0.275037 0.372411 Fe\n0.567871 0.224963 0.872411 Fe\n0.432129 0.775037 0.872411 Fe\n0.067871 0.275037 0.627589 Fe\n0.932129 0.724963 0.627589 Fe\n0.432129 0.775037 0.127589 Fe\n0.567871 0.224963 0.127589 Fe\n0.724963 0.932129 0.372411 Fe\n0.275037 0.067871 0.372411 Fe\n0.224963 0.567871 0.872411 Fe\n0.775037 0.432129 0.872411 Fe\n0.275037 0.067871 0.627589 Fe\n0.724963 0.932129 0.627589 Fe\n0.775037 0.432129 0.127589 Fe\n0.224963 0.567871 0.127589 Fe\n0.141002 0.536651 0.324630 Fe\n0.858998 0.463349 0.324630 Fe\n0.358998 0.036651 0.824630 Fe\n0.641002 0.963349 0.824630 Fe\n0.858998 0.463349 0.675370 Fe\n0.141002 0.536651 0.675370 Fe\n0.641002 0.963349 0.175370 Fe\n0.358998 0.036651 0.175370 Fe\n0.536651 0.141002 0.324630 Fe\n0.463349 0.858998 0.324630 Fe\n0.036651 0.358998 0.824630 Fe\n0.963349 0.641002 0.824630 Fe\n0.463349 0.858998 0.675370 Fe\n0.536651 0.141002 0.675370 Fe\n0.963349 0.641002 0.175370 Fe\n0.036651 0.358998 0.175370 Fe\n0.182152 0.817848 0.251738 Fe\n0.817848 0.182152 0.251738 Fe\n0.317848 0.317848 0.751738 Fe\n0.682152 0.682152 0.751738 Fe\n0.817848 0.182152 0.748262 Fe\n0.182152 0.817848 0.748262 Fe\n0.682152 0.682152 0.248262 Fe\n0.317848 0.317848 0.248262 Fe\n0.402972 0.597028 0.301294 Fe\n0.597028 0.402972 0.301294 Fe\n0.097028 0.097028 0.801294 Fe\n0.902972 0.902972 0.801294 Fe\n0.597028 0.402972 0.698706 Fe\n0.402972 0.597028 0.698706 Fe\n0.902972 0.902972 0.198706 Fe\n0.097028 0.097028 0.198706 Fe\n0.500000 0.500000 0.117693 Fe\n0.000000 0.000000 0.617693 Fe\n0.500000 0.500000 0.882307 Fe\n0.000000 0.000000 0.382307 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.876616 0.876616 0.500000 B\n0.123384 0.123384 0.500000 B\n0.623384 0.376616 0.000000 B\n0.376616 0.623384 0.000000 B\n",
"nsites": 68,
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"elements": [
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"Fe",
"B"
],
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"density": 8.622007977300699,
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"volume": 918.2360855189386,
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"formula_full": "Er4 Th4 Fe56 B4",
"formula_reduced": "ErThFe14B",
"formula_anonymous": "ABCD14",
"energy": -556.24543755,
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"updated_at": "2021-11-28T01:36:37.479000Z",
"spacegroup": 136
},
{
"id": "mp-675797",
"created_at": "2022-09-04T14:44:20.895624Z",
"structure_string": "Zn14 Sb4 O24\n1.0\n4.367095 4.367407 0.000000\n-4.367095 4.367407 0.000000\n0.000000 4.006705 13.079783\nZn Sb O\n14 4 24\ndirect\n0.698708 0.986524 0.576040 Zn\n0.013476 0.301292 0.923960 Zn\n0.333526 0.817710 0.840250 Zn\n0.986524 0.698708 0.076040 Zn\n0.360081 0.639919 0.250000 Zn\n0.817710 0.333526 0.340250 Zn\n0.666474 0.182290 0.159750 Zn\n0.301292 0.013476 0.423960 Zn\n0.182290 0.666474 0.659750 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.639919 0.360081 0.750000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.824689 0.830401 0.335269 Sb\n0.175311 0.169599 0.664731 Sb\n0.830401 0.824689 0.835269 Sb\n0.169599 0.175311 0.164731 Sb\n0.286404 0.749074 0.994370 O\n0.925506 0.391059 0.173156 O\n0.239580 0.242704 0.012218 O\n0.608941 0.074494 0.326844 O\n0.925055 0.928902 0.176097 O\n0.757296 0.760420 0.487782 O\n0.250926 0.713596 0.505630 O\n0.396792 0.397321 0.670748 O\n0.603208 0.602679 0.329252 O\n0.948761 0.400188 0.664314 O\n0.242704 0.239580 0.512218 O\n0.749074 0.286404 0.494370 O\n0.074945 0.071098 0.823903 O\n0.599812 0.051239 0.835686 O\n0.760420 0.757296 0.987782 O\n0.391059 0.925506 0.673156 O\n0.928902 0.925055 0.676097 O\n0.074494 0.608941 0.826844 O\n0.602679 0.603208 0.829252 O\n0.397321 0.396792 0.170748 O\n0.071098 0.074945 0.323903 O\n0.713596 0.250926 0.005630 O\n0.400188 0.948761 0.164314 O\n0.051239 0.599812 0.335686 O\n",
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"formula_full": "Zn14 Sb4 O24",
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"energy": -229.43557468,
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},
{
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{
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